[(1R,2R,4S,5S,9R,10S,13S,16S)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
| Internal ID | e32d7753-bdfc-46f6-8e0a-e7a0e9d0c79a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2R,4S,5S,9R,10S,13S,16S)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@@H]3O)C(=C)C4=O)O)C)C |
| InChI | InChI=1S/C22H32O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-27-13(2)23)16(21)10-17(24)22(15,18(12)25)19(14)26/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17+,19-,20+,21-,22-/m0/s1 |
| InChI Key | NNZOHPKQHVWRAS-TZPUSLEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5S,9R,10S,13S,16S)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0ea8d140-85a4-11ee-a198-2bc6b246c20e.jpg "2D Structure of [(1R,2R,4S,5S,9R,10S,13S,16S)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.31% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.36% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.31% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.17% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.55% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.76% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.44% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.76% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.69% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Croton kongensis |
| PubChem | 162867958 |
| LOTUS | LTS0133873 |
| wikiData | Q105182408 |